3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide

C14H18FN3O2 — CID 77126578

IUPAC3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(CN2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C14H18FN3O2/c15-13-5-9(14(16)17-19)1-2-10(13)6-18-7-11-3-4-12(8-18)20-11/h1-2,5,11-12,19H,3-4,6-8H2,(H2,16,17)
InChIKeyXTAUHGBNACEKOT-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.28
Rot. Bonds3

About 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide (PubChem CID 77126578) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
PubChem CID77126578
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(CN2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C14H18FN3O2/c15-13-5-9(14(16)17-19)1-2-10(13)6-18-7-11-3-4-12(8-18)20-11/h1-2,5,11-12,19H,3-4,6-8H2,(H2,16,17)
InChIKeyXTAUHGBNACEKOT-UHFFFAOYSA-N
XLogP1.28
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide (CID 77126578) is 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide is NC(=NO)c1ccc(CN2CC3CCC(C2)O3)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide?
The InChIKey is XTAUHGBNACEKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-13-5-9(14(16)17-19)1-2-10(13)6-18-7-11-3-4-12(8-18)20-11/h1-2,5,11-12,19H,3-4,6-8H2,(H2,16,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide has a molecular weight of 279.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 77126578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).